Molecular dynamics simulations studies of transport properties of sodium-(polymethacrylate) (Na+-PMA) in aqueous solutions – Effect of salt concentration. (2021)

• Record Type: Journal Article
• Authors: Gupta, Abhishek Kumar
• Is Part Of: Materials today. Volume 43(2021)Part 5
• Page Start: 3085
• Page End: 3090
• Publication Date: 2021
• Subjects: Molecular dynamics simulations -- Transport -- Anionic polyelectrolyte -- Sodium-(polymethacrylate) -- Self-diffusivity -- Concentration; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2021.01.412
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: The detailed atomistic molecular dynamics simulations studies of multiple chain anionic polyelectrolyte sodium-(polymethacrylate) (Na + -PMA) was carried out to investigate the effect of monovalent salt i.e. NaCl on the transport properties such as self-diffusivity of sodium salt i.e., Na + -PMA, salt-ions and water molecules in dilute aqueous solutions. The NaCl concentration was varied from dilute (0.01 M) regime to concentrated regime (1 M) and the self-diffusivity of Na + -PMA, salt-ions and water molecules were obtained. The Na + -PMA diffusivity shows a decrease with added salt concentration in excellent agreement with related experiments and previous reported atomistic and model simulation works. The salt ions i.e. Na + and Cl − too shows a decrease in their self-diffusivity values with NaCl concentration. The self-diffusivity of water molecules was found to be decrease in a linear manner with salt concentration. The salt-ions exhibits faster movement as compared to Na + -PMA and water on account of a higher self-diffusion coefficient.